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Molecule
3-(2-Chlorophenyl)-5-Methyl-4-Isoxazolecarboxylic Acid
CAS: 23598-72-3 · C11H8ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23598-72-3
- Molecular Formula
- C11H8ClNO3
- Molecular Mass
- 237.64 g/mol
Identifiers
CAS Registry Number
23598-72-3
SMILES
Cc1onc(-c2ccccc2Cl)c1C(=O)O
InChI Key
UVEPOHNXGXVOJE-UHFFFAOYSA-N
InChI
InChI=1S/C11H8ClNO3/c1-6-9(11(14)15)10(13-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)
Names and Synonyms
- 3-(2-Chlorophenyl)-5-Methyl-4-Isoxazolecarboxylic Acid Synonym
- 4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl- Synonym
- 4-Isoxazolecarboxylic acid, 3-(o-chlorophenyl)-5-methyl- Synonym
- 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid Synonym
- NSC 81238 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.64 g/mol | CAS Common Chemistry |
| 237.64199999999997 g/mol | RDKit | |
| 237.642 g/mol | RDKit | |
| 238.647 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C(=NOC1C)C=2C=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H8ClNO3/c1-6-9(11(14)15)10(13-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=UVEPOHNXGXVOJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-196 °C | CAS Common Chemistry |
| Name | 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 3.001620000000001 | RDKit |
| 3.0016 | RDKit | |
| Molar Refractivity | 58.64530000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 237.019270796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 237.64 g/mol. Edit any field — others recompute live.
